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BDBM50002087 4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one(Ketotifen hydrogen malate)::4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one(Ketotifen)::4-(1-methyl-piperidin-4-ylidene)-4,9-dihydro-1-thia-benzo[f]azulen-10-one::CHEMBL534::KETOTIFEN::Zaditor

SMILES: [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1\c2ccsc2-[#6](=O)-[#6]-c2ccccc-12

InChI Key: InChIKey=ZCVMWBYGMWKGHF-UHFFFAOYSA-N

Data: 2 KI  2 IC50  2 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50002087   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Histamine H1 receptor


(Homo sapiens (human))
BDBM50002087
PNG
(4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thi...)
Show SMILES CN1CCC(CC1)=C1c2ccsc2C(=O)Cc2ccccc12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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Article
PubMed
0.158n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against human histamine H1 receptor expressed in CHO cells by FLIPR assay


J Med Chem 53: 7778-95 (2010)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50002087
PNG
(4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thi...)
Show SMILES CN1CCC(CC1)=C1c2ccsc2C(=O)Cc2ccccc12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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0.310n/an/an/an/an/an/an/an/a



Kyowa Hakko Kogyo Co., Ltd.

Curated by ChEMBL


Assay Description
The compound was tested in vitro for binding affinity against histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand a...


J Med Chem 35: 2074-84 (1992)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50002087
PNG
(4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thi...)
Show SMILES CN1CCC(CC1)=C1c2ccsc2C(=O)Cc2ccccc12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/an/a 0.316n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
H1-antihistamine activity on guinea pig ileum


J Med Chem 27: 1452-7 (1984)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50002087
PNG
(4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thi...)
Show SMILES CN1CCC(CC1)=C1c2ccsc2C(=O)Cc2ccccc12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/an/a 0.316n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
H1-antihistamine activity in guinea pig ileum


J Med Chem 29: 2262-7 (1986)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50002087
PNG
(4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thi...)
Show SMILES CN1CCC(CC1)=C1c2ccsc2C(=O)Cc2ccccc12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-lipoxygenase in guinea pig leukocyte


J Med Chem 32: 583-93 (1989)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (human))
BDBM50002087
PNG
(4-(1-Methyl-piperidin-4-ylidene)-4,9-dihydro-1-thi...)
Show SMILES CN1CCC(CC1)=C1c2ccsc2C(=O)Cc2ccccc12
Show InChI InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
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Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Dainippon Sumitomo Pharma. Co., Ltd

Curated by ChEMBL


Assay Description
Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting


Bioorg Med Chem 19: 3005-21 (2011)

More data for this
Ligand-Target Pair